Mass: 18.015 Da / Num. of mol.: 1497 / Source method: isolated from a natural source / Formula: H2O
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 3.53 Å3/Da / Density % sol: 65.15 %
Crystal grow
Temperature: 282.1 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 0.02 M sodium formate, 0.02 M ammonium acetate, 0.02 M sodium citrate (tribasic), 0.02 M sodium potassium tartrate, 0.02 M sodium oxamate, 0.05 M HEPES pH=7.5, 0.05 M MOPS pH=7.5, 20% glycerol, and 10% PEG 4000 Temp details: 9 C
-
Data collection
Diffraction
Mean temperature: 80 K / Ambient temp details: liquid nitrogen flow
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97856 Å / Relative weight: 1
Reflection
Resolution: 2.29→137.5 Å / Num. obs: 155349 / % possible obs: 98.1 % / Redundancy: 7.6 % / Net I/σ(I): 18.1
Reflection shell
Resolution: 2.3→2.359 Å
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
HKL-3000
datareduction
HKL-3000
datascaling
SHARP
phasing
Refinement
Resolution: 2.3→25 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.947 / SU B: 6.823 / SU ML: 0.157 / Cross valid method: THROUGHOUT / ESU R: 0.226 / ESU R Free: 0.192 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22643
7662
4.9 %
RANDOM
Rwork
0.18498
-
-
-
obs
0.18705
147409
98.04 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK